REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2xtc_1_B DATA FIRST_RESID 2 DATA SEQUENCE SITSDEVNFL VYRYLQESGF SHSAFTFGIE SHISQXXXNG TLVPPAALIS DATA SEQUENCE ILQKGLQYVE AEISI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.596 174.600 -0.006 0.000 1.055 2 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 2 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 3 I N 3.025 123.591 120.570 -0.007 0.000 2.683 3 I HA 0.172 4.342 4.170 0.000 0.000 0.286 3 I C 0.884 177.008 176.117 0.011 0.000 1.175 3 I CA 0.913 62.215 61.300 0.004 0.000 1.429 3 I CB 0.945 38.947 38.000 0.003 0.000 1.371 3 I HN 0.840 nan 8.210 nan 0.000 0.569 4 T N 3.946 118.512 114.554 0.019 0.000 2.847 4 T HA 0.155 4.505 4.350 0.000 0.000 0.279 4 T C 1.242 175.967 174.700 0.042 0.000 0.984 4 T CA -0.274 61.840 62.100 0.024 0.000 0.988 4 T CB 1.622 70.501 68.868 0.018 0.000 1.040 4 T HN 0.769 nan 8.240 nan 0.000 0.528 5 S N 1.224 116.950 115.700 0.044 0.000 2.348 5 S HA -0.116 4.354 4.470 0.000 0.000 0.221 5 S C 1.669 176.321 174.600 0.087 0.000 1.033 5 S CA 1.369 59.607 58.200 0.064 0.000 1.010 5 S CB -0.418 62.815 63.200 0.054 0.000 0.891 5 S HN 0.732 nan 8.310 nan 0.000 0.442 6 D N 1.044 121.486 120.400 0.070 0.000 2.149 6 D HA -0.109 4.531 4.640 0.000 0.000 0.198 6 D C 1.939 178.320 176.300 0.134 0.000 0.990 6 D CA 1.035 55.086 54.000 0.086 0.000 0.839 6 D CB -0.281 40.548 40.800 0.048 0.000 0.948 6 D HN 0.529 nan 8.370 nan 0.000 0.460 7 E N 0.005 120.267 120.200 0.104 0.000 2.046 7 E HA -0.085 4.265 4.350 0.000 0.000 0.190 7 E C 2.332 179.034 176.600 0.169 0.000 0.982 7 E CA 0.424 56.897 56.400 0.121 0.000 0.800 7 E CB 0.145 29.884 29.700 0.064 0.000 0.756 7 E HN 0.033 nan 8.360 nan 0.000 0.449 8 V N 2.127 122.123 119.914 0.136 0.000 2.287 8 V HA -0.284 3.836 4.120 0.000 0.000 0.248 8 V C 1.848 178.072 176.094 0.217 0.000 1.053 8 V CA 1.803 64.185 62.300 0.138 0.000 1.027 8 V CB -0.565 31.316 31.823 0.096 0.000 0.646 8 V HN 0.268 nan 8.190 nan 0.000 0.447 9 N N -0.306 118.552 118.700 0.263 0.000 2.104 9 N HA -0.171 4.569 4.740 0.000 0.000 0.190 9 N C 1.656 177.416 175.510 0.417 0.000 1.024 9 N CA 1.585 54.873 53.050 0.397 0.000 0.853 9 N CB -0.544 38.076 38.487 0.222 0.000 1.008 9 N HN 0.510 nan 8.380 nan 0.000 0.424 10 F N 0.912 120.984 119.950 0.203 0.000 2.146 10 F HA -0.090 4.438 4.527 0.003 0.000 0.298 10 F C 1.881 177.838 175.800 0.262 0.000 1.096 10 F CA 0.645 58.780 58.000 0.225 0.000 1.275 10 F CB -0.074 39.008 39.000 0.137 0.000 1.008 10 F HN -0.062 nan 8.300 nan 0.000 0.480 11 L N -0.075 121.374 121.223 0.376 0.000 2.042 11 L HA -0.173 4.167 4.340 0.000 0.000 0.210 11 L C 2.756 179.744 176.870 0.197 0.000 1.076 11 L CA 1.885 56.877 54.840 0.253 0.000 0.749 11 L CB -1.554 40.611 42.059 0.177 0.000 0.893 11 L HN 0.271 nan 8.230 nan 0.000 0.432 12 V N -1.968 118.066 119.914 0.200 0.000 2.453 12 V HA -0.281 3.840 4.120 0.000 0.000 0.247 12 V C 2.393 178.628 176.094 0.235 0.000 1.048 12 V CA 1.174 63.568 62.300 0.156 0.000 1.049 12 V CB -0.804 30.989 31.823 -0.049 0.000 0.672 12 V HN 0.457 nan 8.190 nan 0.000 0.457 13 Y N 1.894 122.321 120.300 0.212 0.000 2.114 13 Y HA -0.209 4.341 4.550 -0.000 0.000 0.282 13 Y C 2.762 178.652 175.900 -0.017 0.000 1.165 13 Y CA 2.541 60.734 58.100 0.155 0.000 1.148 13 Y CB -0.393 38.048 38.460 -0.031 0.000 0.972 13 Y HN 0.165 nan 8.280 nan 0.000 0.504 14 R N -0.944 119.463 120.500 -0.155 0.000 2.092 14 R HA -0.210 4.130 4.340 0.000 0.000 0.231 14 R C 2.200 178.461 176.300 -0.064 0.000 1.119 14 R CA 1.659 57.641 56.100 -0.196 0.000 0.970 14 R CB -1.459 28.811 30.300 -0.050 0.000 0.864 14 R HN 0.560 nan 8.270 nan 0.000 0.440 15 Y N 1.596 121.865 120.300 -0.052 0.000 2.181 15 Y HA -0.172 4.377 4.550 -0.002 0.000 0.288 15 Y C 2.114 178.019 175.900 0.008 0.000 1.146 15 Y CA 1.441 59.534 58.100 -0.011 0.000 1.164 15 Y CB -0.378 38.097 38.460 0.026 0.000 0.982 15 Y HN -0.077 nan 8.280 nan 0.000 0.515 16 L N -0.161 121.047 121.223 -0.025 0.000 2.017 16 L HA -0.263 4.077 4.340 0.000 0.000 0.208 16 L C 2.592 179.365 176.870 -0.162 0.000 1.073 16 L CA 1.703 56.539 54.840 -0.005 0.000 0.745 16 L CB -0.796 41.327 42.059 0.105 0.000 0.894 16 L HN 0.268 nan 8.230 nan 0.000 0.432 17 Q N 0.099 119.742 119.800 -0.261 0.000 2.045 17 Q HA -0.273 4.068 4.340 0.000 0.000 0.206 17 Q C 2.144 177.983 176.000 -0.267 0.000 0.991 17 Q CA 2.043 57.670 55.803 -0.293 0.000 0.851 17 Q CB -0.182 28.313 28.738 -0.405 0.000 0.911 17 Q HN 0.541 nan 8.270 nan 0.000 0.418 18 E N -0.016 120.026 120.200 -0.263 0.000 2.150 18 E HA -0.091 4.259 4.350 0.000 0.000 0.193 18 E C 1.853 178.250 176.600 -0.338 0.000 0.985 18 E CA 1.012 57.269 56.400 -0.239 0.000 0.814 18 E CB 0.109 29.713 29.700 -0.159 0.000 0.752 18 E HN 0.126 nan 8.360 nan 0.000 0.466 19 S N -0.596 114.788 115.700 -0.528 0.000 2.603 19 S HA 0.088 4.558 4.470 0.000 0.000 0.220 19 S C 1.293 175.389 174.600 -0.841 0.000 0.967 19 S CA 0.539 58.282 58.200 -0.762 0.000 0.920 19 S CB 0.518 63.010 63.200 -1.180 0.000 0.773 19 S HN 0.509 nan 8.310 nan 0.000 0.529 20 G N 1.376 109.834 108.800 -0.570 0.000 2.147 20 G HA2 -0.252 3.709 3.960 0.000 0.000 0.244 20 G HA3 -0.252 3.709 3.960 0.000 0.000 0.244 20 G C -0.120 174.532 174.900 -0.414 0.000 1.005 20 G CA -0.383 44.457 45.100 -0.433 0.000 0.713 20 G HN 0.443 nan 8.290 nan 0.000 0.515 21 F N 2.383 122.222 119.950 -0.185 0.000 2.652 21 F HA 0.361 4.888 4.527 -0.000 0.000 0.352 21 F C 1.844 177.559 175.800 -0.140 0.000 1.259 21 F CA -0.104 57.812 58.000 -0.139 0.000 1.249 21 F CB 0.059 38.987 39.000 -0.119 0.000 1.628 21 F HN 0.103 nan 8.300 nan 0.000 0.654 22 S N -0.003 115.638 115.700 -0.100 0.000 2.359 22 S HA -0.214 4.257 4.470 0.000 0.000 0.224 22 S C 1.831 176.335 174.600 -0.161 0.000 1.035 22 S CA 1.420 59.476 58.200 -0.240 0.000 1.018 22 S CB -0.360 62.533 63.200 -0.512 0.000 0.876 22 S HN 0.589 nan 8.310 nan 0.000 0.448 23 H N 1.441 120.585 119.070 0.123 0.000 2.403 23 H HA 0.191 4.747 4.556 0.000 0.000 0.298 23 H C 2.482 177.936 175.328 0.210 0.000 1.059 23 H CA 1.260 57.394 56.048 0.143 0.000 1.363 23 H CB -0.641 29.168 29.762 0.080 0.000 1.410 23 H HN 0.333 nan 8.280 nan 0.000 0.528 24 S N 1.062 116.911 115.700 0.248 0.000 2.356 24 S HA -0.116 4.354 4.470 0.000 0.000 0.223 24 S C 2.516 177.278 174.600 0.269 0.000 1.032 24 S CA 0.960 59.281 58.200 0.202 0.000 1.005 24 S CB -0.320 62.934 63.200 0.089 0.000 0.867 24 S HN 0.540 nan 8.310 nan 0.000 0.449 25 A N 1.174 124.140 122.820 0.245 0.000 1.908 25 A HA -0.102 4.218 4.320 0.000 0.000 0.218 25 A C 1.914 179.730 177.584 0.387 0.000 1.181 25 A CA 1.574 53.777 52.037 0.275 0.000 0.627 25 A CB -0.917 18.116 19.000 0.055 0.000 0.818 25 A HN 0.479 nan 8.150 nan 0.000 0.445 26 F N 1.150 121.206 119.950 0.176 0.000 2.075 26 F HA -0.163 4.363 4.527 -0.001 0.000 0.297 26 F C 2.552 178.437 175.800 0.143 0.000 1.113 26 F CA 2.444 60.537 58.000 0.154 0.000 1.218 26 F CB -0.734 38.338 39.000 0.120 0.000 0.984 26 F HN 0.200 nan 8.300 nan 0.000 0.472 27 T N 0.510 115.213 114.554 0.248 0.000 2.746 27 T HA -0.210 4.140 4.350 0.000 0.000 0.267 27 T C 1.697 176.439 174.700 0.070 0.000 1.039 27 T CA 1.573 63.738 62.100 0.109 0.000 1.142 27 T CB -0.713 68.281 68.868 0.210 0.000 0.866 27 T HN 0.315 nan 8.240 nan 0.000 0.444 28 F N 1.985 121.948 119.950 0.022 0.000 2.186 28 F HA 0.105 4.634 4.527 0.002 0.000 0.299 28 F C 2.360 178.096 175.800 -0.106 0.000 1.090 28 F CA 0.853 58.851 58.000 -0.003 0.000 1.307 28 F CB -0.917 38.137 39.000 0.090 0.000 1.019 28 F HN 0.167 nan 8.300 nan 0.000 0.489 29 G N 1.096 109.807 108.800 -0.148 0.000 2.469 29 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 29 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 29 G C 1.634 176.234 174.900 -0.500 0.000 1.136 29 G CA 1.267 46.069 45.100 -0.496 0.000 0.759 29 G HN 0.343 nan 8.290 nan 0.000 0.562 30 I N 0.586 120.904 120.570 -0.420 0.000 2.162 30 I HA -0.027 4.143 4.170 0.000 0.000 0.238 30 I C 2.464 178.281 176.117 -0.501 0.000 1.076 30 I CA 0.951 62.010 61.300 -0.402 0.000 1.353 30 I CB -1.431 36.357 38.000 -0.354 0.000 1.063 30 I HN 0.263 nan 8.210 nan 0.000 0.408 31 E N 0.764 120.707 120.200 -0.429 0.000 2.118 31 E HA -0.186 4.164 4.350 0.000 0.000 0.195 31 E C 2.280 178.507 176.600 -0.621 0.000 0.992 31 E CA 1.344 57.488 56.400 -0.428 0.000 0.804 31 E CB 0.095 29.700 29.700 -0.158 0.000 0.741 31 E HN 0.248 nan 8.360 nan 0.000 0.458 32 S N -0.675 114.580 115.700 -0.741 0.000 2.474 32 S HA -0.104 4.366 4.470 0.000 0.000 0.235 32 S C -0.086 174.268 174.600 -0.410 0.000 0.997 32 S CA 0.256 58.029 58.200 -0.712 0.000 0.949 32 S CB -0.177 62.335 63.200 -1.148 0.000 0.766 32 S HN 0.365 nan 8.310 nan 0.000 0.517 33 H N -0.765 118.120 119.070 -0.308 0.000 2.692 33 H HA -0.154 4.403 4.556 0.002 0.000 0.316 33 H C 0.098 175.283 175.328 -0.238 0.000 1.176 33 H CA 0.661 56.573 56.048 -0.226 0.000 1.142 33 H CB -2.166 27.507 29.762 -0.148 0.000 1.475 33 H HN 0.391 nan 8.280 nan 0.000 0.423 34 I N 1.091 121.483 120.570 -0.298 0.000 2.749 34 I HA -0.127 4.043 4.170 0.000 0.000 0.283 34 I C 0.763 176.791 176.117 -0.148 0.000 0.993 34 I CA 0.610 61.742 61.300 -0.280 0.000 2.393 34 I CB -0.310 37.324 38.000 -0.611 0.000 1.549 34 I HN 0.291 nan 8.210 nan 0.000 1.045 35 S N 1.204 116.866 115.700 -0.063 0.000 3.309 35 S HA -0.331 4.140 4.470 0.000 0.000 0.373 35 S C 0.806 175.388 174.600 -0.030 0.000 1.083 35 S CA 1.110 59.294 58.200 -0.027 0.000 1.059 35 S CB -1.601 61.596 63.200 -0.006 0.000 0.901 35 S HN 0.845 nan 8.310 nan 0.000 0.505 41 G N -0.011 108.689 108.800 -0.167 0.000 2.547 41 G HA2 -0.275 3.686 3.960 0.000 0.000 0.221 41 G HA3 -0.275 3.686 3.960 0.000 0.000 0.221 41 G C 1.688 176.635 174.900 0.079 0.000 1.140 41 G CA 2.635 47.769 45.100 0.056 0.000 0.760 41 G HN 0.846 nan 8.290 nan 0.000 0.583 42 T N 1.147 115.723 114.554 0.037 0.000 2.737 42 T HA -0.075 4.275 4.350 0.000 0.000 0.269 42 T C 2.298 177.014 174.700 0.027 0.000 1.040 42 T CA 1.055 63.177 62.100 0.036 0.000 1.142 42 T CB -0.163 68.716 68.868 0.019 0.000 0.861 42 T HN 0.202 nan 8.240 nan 0.000 0.456 43 L N 0.655 121.880 121.223 0.003 0.000 2.313 43 L HA 0.168 4.508 4.340 0.000 0.000 0.214 43 L C 1.169 178.054 176.870 0.025 0.000 1.119 43 L CA 0.164 55.006 54.840 0.003 0.000 0.809 43 L CB -0.020 42.027 42.059 -0.021 0.000 0.933 43 L HN 0.131 nan 8.230 nan 0.000 0.449 44 V N 3.517 123.462 119.914 0.051 0.000 2.338 44 V HA 0.249 4.369 4.120 0.000 0.000 0.255 44 V C -1.675 174.489 176.094 0.118 0.000 1.082 44 V CA -1.854 60.513 62.300 0.111 0.000 0.951 44 V CB 0.437 32.389 31.823 0.215 0.000 1.102 44 V HN -0.030 nan 8.190 nan 0.000 0.489 45 P HA 0.301 nan 4.420 nan 0.000 0.274 45 P C -2.659 174.685 177.300 0.074 0.000 1.260 45 P CA -1.248 61.892 63.100 0.067 0.000 0.793 45 P CB -0.303 31.426 31.700 0.050 0.000 1.048 46 P HA 0.002 nan 4.420 nan 0.000 0.270 46 P C 0.062 177.396 177.300 0.057 0.000 1.223 46 P CA 0.465 63.592 63.100 0.045 0.000 0.785 46 P CB -0.218 31.496 31.700 0.023 0.000 0.923 47 A N 0.132 122.992 122.820 0.067 0.000 2.783 47 A HA -0.152 4.168 4.320 0.000 0.000 0.292 47 A C 1.502 179.139 177.584 0.088 0.000 1.495 47 A CA 1.117 53.206 52.037 0.087 0.000 0.787 47 A CB -2.223 16.814 19.000 0.062 0.000 1.017 47 A HN 0.709 nan 8.150 nan 0.000 0.516 48 A N -1.222 121.658 122.820 0.100 0.000 1.903 48 A HA 0.281 4.602 4.320 0.000 0.000 0.213 48 A C 1.864 179.489 177.584 0.069 0.000 1.185 48 A CA 1.565 53.653 52.037 0.084 0.000 0.628 48 A CB -0.374 18.691 19.000 0.107 0.000 0.830 48 A HN 1.574 nan 8.150 nan 0.000 0.446 49 L N 0.412 121.681 121.223 0.076 0.000 1.997 49 L HA -0.222 4.118 4.340 0.000 0.000 0.216 49 L C 2.273 179.126 176.870 -0.028 0.000 1.074 49 L CA 2.151 56.997 54.840 0.010 0.000 0.763 49 L CB -0.408 41.626 42.059 -0.043 0.000 0.890 49 L HN 0.463 nan 8.230 nan 0.000 0.434 50 I N -1.417 119.150 120.570 -0.005 0.000 2.179 50 I HA -0.314 3.856 4.170 0.000 0.000 0.242 50 I C 2.437 178.559 176.117 0.009 0.000 1.088 50 I CA 1.488 62.785 61.300 -0.005 0.000 1.357 50 I CB -0.549 37.486 38.000 0.057 0.000 1.051 50 I HN 0.199 nan 8.210 nan 0.000 0.409 51 S N 0.756 116.472 115.700 0.026 0.000 2.368 51 S HA -0.109 4.361 4.470 0.000 0.000 0.225 51 S C 2.015 176.626 174.600 0.018 0.000 1.030 51 S CA 1.353 59.568 58.200 0.025 0.000 0.999 51 S CB -0.325 62.894 63.200 0.033 0.000 0.844 51 S HN 0.333 nan 8.310 nan 0.000 0.459 52 I N 1.129 121.707 120.570 0.014 0.000 2.353 52 I HA -0.126 4.044 4.170 0.000 0.000 0.248 52 I C 1.992 178.104 176.117 -0.007 0.000 1.119 52 I CA 0.902 62.205 61.300 0.005 0.000 1.417 52 I CB -0.321 37.682 38.000 0.005 0.000 1.078 52 I HN 0.215 nan 8.210 nan 0.000 0.421 53 L N 0.100 121.312 121.223 -0.018 0.000 2.083 53 L HA -0.237 4.103 4.340 0.000 0.000 0.209 53 L C 2.633 179.497 176.870 -0.009 0.000 1.083 53 L CA 1.222 56.046 54.840 -0.028 0.000 0.752 53 L CB -0.418 41.610 42.059 -0.052 0.000 0.899 53 L HN 0.278 nan 8.230 nan 0.000 0.433 54 Q N 0.044 119.845 119.800 0.001 0.000 2.119 54 Q HA -0.172 4.168 4.340 0.000 0.000 0.201 54 Q C 2.177 178.192 176.000 0.025 0.000 0.972 54 Q CA 1.380 57.191 55.803 0.013 0.000 0.847 54 Q CB 0.162 28.909 28.738 0.016 0.000 0.903 54 Q HN 0.152 nan 8.270 nan 0.000 0.433 55 K N -0.754 119.662 120.400 0.027 0.000 2.097 55 K HA -0.027 4.293 4.320 0.000 0.000 0.205 55 K C 1.994 178.633 176.600 0.064 0.000 1.050 55 K CA 1.208 57.522 56.287 0.045 0.000 0.938 55 K CB -0.687 31.835 32.500 0.037 0.000 0.718 55 K HN 0.385 nan 8.250 nan 0.000 0.442 56 G N 1.479 110.296 108.800 0.028 0.000 2.422 56 G HA2 -0.198 3.762 3.960 0.000 0.000 0.218 56 G HA3 -0.198 3.762 3.960 0.000 0.000 0.218 56 G C 1.642 176.584 174.900 0.070 0.000 1.146 56 G CA 0.419 45.529 45.100 0.016 0.000 0.769 56 G HN 0.149 nan 8.290 nan 0.000 0.547 57 L N -0.537 120.718 121.223 0.054 0.000 2.109 57 L HA -0.024 4.317 4.340 0.000 0.000 0.207 57 L C 2.918 179.832 176.870 0.073 0.000 1.086 57 L CA 1.034 55.907 54.840 0.055 0.000 0.760 57 L CB -0.506 41.571 42.059 0.030 0.000 0.910 57 L HN 0.270 nan 8.230 nan 0.000 0.437 58 Q N -0.407 119.437 119.800 0.074 0.000 2.112 58 Q HA -0.286 4.054 4.340 0.000 0.000 0.206 58 Q C 2.185 178.241 176.000 0.094 0.000 0.987 58 Q CA 2.099 57.944 55.803 0.069 0.000 0.858 58 Q CB -0.212 28.564 28.738 0.064 0.000 0.905 58 Q HN 0.511 nan 8.270 nan 0.000 0.420 59 Y N -0.752 119.548 120.300 0.000 0.000 2.220 59 Y HA -0.180 4.370 4.550 0.000 0.000 0.291 59 Y C 1.943 177.843 175.900 -0.000 0.000 1.129 59 Y CA 1.103 59.203 58.100 0.001 0.000 1.161 59 Y CB 0.118 38.579 38.460 0.001 0.000 0.997 59 Y HN -0.069 nan 8.280 nan 0.000 0.522 60 V N 0.781 120.863 119.914 0.279 0.000 2.343 60 V HA -0.276 3.844 4.120 0.000 0.000 0.247 60 V C 2.601 178.735 176.094 0.066 0.000 1.051 60 V CA 2.412 64.815 62.300 0.171 0.000 1.036 60 V CB -1.263 30.628 31.823 0.114 0.000 0.654 60 V HN 0.640 nan 8.190 nan 0.000 0.451 61 E N -0.375 119.852 120.200 0.044 0.000 2.338 61 E HA -0.037 4.313 4.350 0.000 0.000 0.197 61 E C 2.055 178.642 176.600 -0.021 0.000 1.007 61 E CA 1.322 57.729 56.400 0.011 0.000 0.849 61 E CB -0.536 29.172 29.700 0.013 0.000 0.774 61 E HN 0.725 nan 8.360 nan 0.000 0.506 62 A N 0.438 123.224 122.820 -0.057 0.000 1.975 62 A HA 0.009 4.329 4.320 0.000 0.000 0.215 62 A C 2.095 179.605 177.584 -0.122 0.000 1.170 62 A CA 1.267 53.235 52.037 -0.114 0.000 0.656 62 A CB 0.030 18.908 19.000 -0.204 0.000 0.821 62 A HN 0.488 nan 8.150 nan 0.000 0.449 63 E N -0.559 119.575 120.200 -0.111 0.000 2.152 63 E HA -0.089 4.261 4.350 0.000 0.000 0.192 63 E C 1.990 178.574 176.600 -0.026 0.000 0.983 63 E CA 1.131 57.493 56.400 -0.063 0.000 0.818 63 E CB -0.323 29.375 29.700 -0.003 0.000 0.758 63 E HN 0.622 nan 8.360 nan 0.000 0.467 64 I N 0.294 120.855 120.570 -0.014 0.000 3.111 64 I HA 0.104 4.274 4.170 0.000 0.000 0.272 64 I C 2.034 178.143 176.117 -0.014 0.000 1.268 64 I CA 1.675 62.971 61.300 -0.006 0.000 1.467 64 I CB -1.150 36.852 38.000 0.003 0.000 1.087 64 I HN 0.147 nan 8.210 nan 0.000 0.467 65 S N -0.024 115.661 115.700 -0.025 0.000 2.506 65 S HA 0.746 5.216 4.470 0.000 0.000 0.245 65 S C 0.535 175.116 174.600 -0.031 0.000 1.088 65 S CA 0.374 58.559 58.200 -0.026 0.000 1.099 65 S CB -1.149 62.035 63.200 -0.028 0.000 0.805 65 S HN 1.391 nan 8.310 nan 0.000 0.461 66 I N 0.000 120.553 120.570 -0.029 0.000 0.000 66 I HA 0.000 4.170 4.170 0.000 0.000 0.000 66 I CA 0.000 61.283 61.300 -0.028 0.000 0.000 66 I CB 0.000 37.984 38.000 -0.027 0.000 0.000 66 I HN 0.000 nan 8.210 nan 0.000 0.000